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Tb(AlAg)4

Alexandria ALEX

Alex-ID: agm003595754 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Tb(AlAg)4
Alex-ID
agm003595754
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
347.04
ų
Cell a
6.1613
Å
Cell b
6.1613
Å
Cell c
9.1421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(AlAg)4
Tb
2.00 · 11.1%
Al
8.00 · 44.4%
Ag
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-0.1250
eV/atom
Corrected total energy
-64.2888
eV
Raw total energy
-64.2888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_204_spg137

Decomposition

Tb3Al7Ag2 Tb4Al12Ag TbAl5Ag7

Computed at

2022-04-04 13:49:36.842972

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003595754).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003595754
data_agm003595754
_cell_length_a     6.16126
_cell_length_b     6.16126
_cell_length_c     9.14210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.04458
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.77920 0.79612 1.00000
  Al2 Al 0.50000 0.22080 0.79612 1.00000
  Al3 Al 0.77920 0.50000 0.20388 1.00000
  Al4 Al 0.22080 0.50000 0.20388 1.00000
  Al5 Al 0.27920 0.00000 0.29612 1.00000
  Al6 Al 0.72080 0.00000 0.29612 1.00000
  Al7 Al 0.00000 0.27920 0.70388 1.00000
  Al8 Al 0.00000 0.72080 0.70388 1.00000
  Ag1 Ag 0.22253 0.50000 0.91202 1.00000
  Ag2 Ag 0.77747 0.50000 0.91202 1.00000
  Ag3 Ag 0.50000 0.77747 0.08798 1.00000
  Ag4 Ag 0.50000 0.22253 0.08798 1.00000
  Ag5 Ag 0.00000 0.72253 0.41202 1.00000
  Ag6 Ag 0.00000 0.27747 0.41202 1.00000
  Ag7 Ag 0.27747 0.00000 0.58798 1.00000
  Ag8 Ag 0.72253 0.00000 0.58798 1.00000
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